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Chemical ID: 4728728
Chemical ID:
4728728
Name [?]:
2-chloro-1-(4-isobutylphenyl)-propan-1-one
SMILES [?]:
CC(C)Cc1ccc(cc1)C(=O)C(C)Cl
InChi [?]:
InChI=1/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,14,6,10,7,9,4,2,13,5,8,11,15,12/E:(1,2)(4,5)(6,7)/rA:15cCCCCCCCCCCCOCCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17ClO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.51761 |
Area: | 419.044 |
Solvation: | -1.9585 |
Coulombic: | -10.6183 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.726 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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